CO2 capture by Li‐functionalized silicene |
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| Authors: | Jiajie Zhu Alexander Chroneos Udo Schwingenschlögl |
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| Affiliation: | 1. King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal, Saudi Arabia;2. Department of Materials, Imperial College, London, United Kingdom;3. Faculty of Engineering, Environment and Computing, Coventry University, Coventry CV1 5FB, United Kingdom |
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| Abstract: | CO2 capture and storage technology is of key importance to reduce the greenhouse effect. By its large surface area and sp3 hybridization, Li‐functionalized silicene is demonstrated to be a promising CO2 absorbent that is stable up to at least 500 K and has a very high storage capacity of 28.6 mol/kg (55.7 wt%). The adsorption energy of CO2 on Li‐functionalized silicene is enhanced as compared to pristine silicene, to attain an almost ideal value that still facilitates easy release. In addition, the band gap is found to change sensitively with the CO2 coverage. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim) |
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| Keywords: | CO2 silicene Li functionalization coverage adsorption energy band gap density functional theory |
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